| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398602
Max Phase: Preclinical
Molecular Formula: C16H17N3O8S
Molecular Weight: 411.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc([N+](=O)[O-])cc1)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1
Standard InChI: InChI=1S/C16H17N3O8S/c20-6-9-12(22)13(23)14(24)15(27-9)18-16-17-5-10(28-16)11(21)7-1-3-8(4-2-7)19(25)26/h1-5,9,12-15,20,22-24H,6H2,(H,17,18)/t9-,12-,13+,14+,15+/m1/s1
Standard InChI Key: CIVQDUPHSYVTJY-FCHWROMDSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Adhesin protein fimH 338 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.39 | Molecular Weight (Monoisotopic): 411.0736 | AlogP: -0.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 175.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.79 | CX Basic pKa: 2.19 | CX LogP: -0.09 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -0.20 |
References
| 1. Brument S, Sivignon A, Dumych TI, Moreau N, Roos G, Guérardel Y, Chalopin T, Deniaud D, Bilyy RO, Darfeuille-Michaud A, Bouckaert J, Gouin SG.. (2013) Thiazolylaminomannosides as potent antiadhesives of type 1 piliated Escherichia coli isolated from Crohn's disease patients., 56 (13): [PMID:23795713] [10.1021/jm400723n] |
Source
Source(1):